6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C22H23FN8O3 — CID 58465133

IUPAC6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2NC1=O
InChIInChI=1S/C22H23FN8O3/c1-22(2)20(33)29-19-15(34-22)4-5-16(28-19)27-18-14(23)10-25-21(30-18)26-12-3-6-17(24-9-12)31-8-7-13(32)11-31/h3-6,9-10,13,32H,7-8,11H2,1-2H3,(H3,25,26,27,28,29,30,33)/t13-/m0/s1
InChIKeyCJUIETFEBPSWEU-ZDUSSCGKSA-N
MW466.48 g/mol
LogP2.57
Rot. Bonds5

About 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 58465133) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID58465133
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2NC1=O
InChIInChI=1S/C22H23FN8O3/c1-22(2)20(33)29-19-15(34-22)4-5-16(28-19)27-18-14(23)10-25-21(30-18)26-12-3-6-17(24-9-12)31-8-7-13(32)11-31/h3-6,9-10,13,32H,7-8,11H2,1-2H3,(H3,25,26,27,28,29,30,33)/t13-/m0/s1
InChIKeyCJUIETFEBPSWEU-ZDUSSCGKSA-N
XLogP2.57
TPSA137.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-fluoro-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58277234
6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53475727
6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53476270
6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465183
6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58465117
6-[[5-fluoro-2-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53477301
6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58109009
6-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
CID 67459709
6-[[5-fluoro-2-[[6-[1-[(2R)-oxolan-2-yl]ethylamino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67437051
6-[[5-fluoro-2-[[6-[1-[(2S)-oxolan-2-yl]ethylamino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67437570
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
7,8-dideuterio-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372272

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 58465133) is 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CC[C@H](O)C5)nc4)ncc3F)nc2NC1=O.
What is the InChIKey of 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is CJUIETFEBPSWEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-22(2)20(33)29-19-15(34-22)4-5-16(28-19)27-18-14(23)10-25-21(30-18)26-12-3-6-17(24-9-12)31-8-7-13(32)11-31/h3-6,9-10,13,32H,7-8,11H2,1-2H3,(H3,25,26,27,28,29,30,33)/t13-/m0/s1.
What are the key properties of 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 466.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 58465133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).